Institute of Chemistry, ELTE

Title:	Analysis of Kinetic Reaction Mechanisms
Neptun codes:	rmechk17em, KÉM/283
Course:	Chemistry BSc/MSc, chemistry teacher, PhD students
Number of lectures:	2 hours lectures / week
Lecture:	Tamás Turányi, Professor of Chemistry e-mail: turanyi@chem.elte.hu Chemistry, Office 146
Exam:	oral exam
Type:	special course

Dates and times of the lectures in 2023:

7 and 14 October, 8:15-15:00, in room 132 of the Chemistry Building

Exam dates:

TBA

Chemical processes in many fields of science and technology, including combustion, atmospheric chemistry, environmental modelling, process engineering, and systems biology, can be described by detailed reaction mechanisms consisting of numerous reaction steps. This special course describes methods that are applicable in all these fields. Topics addressed include: how sensitivity and uncertainty analyses allow the calculation of the overall uncertainty of simulation results and the identification of the most important input parameters, the ways in which mechanisms can be reduced without losing important kinetic and dynamic detail, and the application of reduced models for more accurate engineering optimizations.

Topics of the lectures:

1.   Reaction kinetics basics
2.   Construction of detailed reaction mechanisms and the reaction pathways
3.   Local sensitivity analysis 1
4.   Local sensitivity analysis 2
5. Global uncertainty analysis and global sensitivity analysis
6.   Uncertainty of the thermodynamic and kinetic parameters
7. Uncertainty of the Arrhenius parameters
8. Mechanism optimisation and determination of the posterior parameter uncertainties
9.   Time-scale analysis
10. Reduction of reaction mechanisms 1: Elimination of redundant reactions
11. Reduction of reaction mechanisms 2: Elimination of redundant species
12. Reduction of reaction mechanisms 3: Lumping
13. Reduction of reaction mechanisms 4: Time scales
14. Computer codes for the study of complex reaction systems